3,3-dimethyl-1-(2-methylphenyl)-1,4-diazepane-2,5-dione

C14H18N2O2 — CID 64959301

IUPAC3,3-dimethyl-1-(2-methylphenyl)-1,4-diazepane-2,5-dione
SMILESCc1ccccc1N1CCC(=O)NC(C)(C)C1=O
InChIInChI=1S/C14H18N2O2/c1-10-6-4-5-7-11(10)16-9-8-12(17)15-14(2,3)13(16)18/h4-7H,8-9H2,1-3H3,(H,15,17)
InChIKeyBBTDMYWEEIPBMV-UHFFFAOYSA-N
MW246.31 g/mol
LogP1.63
Rot. Bonds1

About 3,3-dimethyl-1-(2-methylphenyl)-1,4-diazepane-2,5-dione

3,3-dimethyl-1-(2-methylphenyl)-1,4-diazepane-2,5-dione (PubChem CID 64959301) has the molecular formula C14H18N2O2 and a molecular weight of 246.31 g/mol. Its IUPAC name is 3,3-dimethyl-1-(2-methylphenyl)-1,4-diazepane-2,5-dione.

Molecular Properties

Compound Name3,3-dimethyl-1-(2-methylphenyl)-1,4-diazepane-2,5-dione
PubChem CID64959301
Molecular FormulaC14H18N2O2
Molecular Weight246.31 g/mol
Exact Mass246.14
IUPAC Name3,3-dimethyl-1-(2-methylphenyl)-1,4-diazepane-2,5-dione
SMILESCc1ccccc1N1CCC(=O)NC(C)(C)C1=O
InChIInChI=1S/C14H18N2O2/c1-10-6-4-5-7-11(10)16-9-8-12(17)15-14(2,3)13(16)18/h4-7H,8-9H2,1-3H3,(H,15,17)
InChIKeyBBTDMYWEEIPBMV-UHFFFAOYSA-N
XLogP1.63
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-(2-methylphenyl)-1,4-diazepane-2,5-dione?
The IUPAC name of 3,3-dimethyl-1-(2-methylphenyl)-1,4-diazepane-2,5-dione (CID 64959301) is 3,3-dimethyl-1-(2-methylphenyl)-1,4-diazepane-2,5-dione.
What is the SMILES notation for 3,3-dimethyl-1-(2-methylphenyl)-1,4-diazepane-2,5-dione?
The canonical SMILES for 3,3-dimethyl-1-(2-methylphenyl)-1,4-diazepane-2,5-dione is Cc1ccccc1N1CCC(=O)NC(C)(C)C1=O.
What is the InChIKey of 3,3-dimethyl-1-(2-methylphenyl)-1,4-diazepane-2,5-dione?
The InChIKey is BBTDMYWEEIPBMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2/c1-10-6-4-5-7-11(10)16-9-8-12(17)15-14(2,3)13(16)18/h4-7H,8-9H2,1-3H3,(H,15,17).
What are the key properties of 3,3-dimethyl-1-(2-methylphenyl)-1,4-diazepane-2,5-dione?
3,3-dimethyl-1-(2-methylphenyl)-1,4-diazepane-2,5-dione has a molecular weight of 246.31 g/mol, XLogP of 1.63, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-(2-methylphenyl)-1,4-diazepane-2,5-dione is sourced from PubChem (CID 64959301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).